TorchSpin: Differentiable Electron Paramagnetic Resonance Simulation in PyTorch
TorchSpin is an open-source PyTorch framework that converts established EasySpin electron paramagnetic resonance (EPR) simulations into a differentiable, tensor-based format. This allows physical calculations to be used directly in machine learning workflows for rapid inference and parameter-label-free training of models, enabling spectral refinement without needing pre-labeled data.